MMsINC Database Search


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MMsINC code: MMs02373650

Type: Neutral
Formula: C₂₄H₂₄O₄S

SMILES:

S(C=1C(OC(=CC=1O)c1ccccc1)=O)c1ccc(OCC=C)cc1C(C)(C)C

InChI:

InChI=1/C24H24O4S/c1-5-13-27-17-11-12-21(18(14-17)24(2,3)4)29-22-19(25)15-20(28-23(22)26)16-9-7-6-8-10-16/h5-12,14-15,25H,1,13H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.595 kcal/mol

Physical Properties
Molecular Weight: 408.518 g/mol	logS: -8.12096	SlogP: 6.0085	Reactive groups: 0

Topological Properties
Globularity: 0.0790732	Sterimol/B1: 3.37522	Sterimol/B2: 3.57508	Sterimol/B3: 4.53339
Sterimol/B4: 10.3696	Sterimol/L: 16.9494

Surface and Volume Properties
Accessible surface: 688.217	Positive charged surface: 388.914	Negative charged surface: 299.303	Volume: 393.625
Hydrophobic surface: 480.422	Hydrophilic surface: 207.795

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.